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14cb45c161
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xcode compiler may be reported as AppleClang instead of Clang
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2021-05-22 10:40:55 -04:00 |
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5e2b97812e
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update sed command for BSD sed which doesn't like multiple -e options
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2021-05-22 10:33:06 -04:00 |
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450503cc42
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pass C++ standard setting flag to N2P2 make (needed for macOS' xcode)
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2021-05-22 10:30:38 -04:00 |
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3083756a64
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include USER-HDNNP in MinGW64 cross-compilation build
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2021-05-22 08:03:29 -04:00 |
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01a94af217
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small doc update / whitespace fix
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2021-05-22 08:01:45 -04:00 |
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95427b1fda
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add support for building with Windows including cross-compilation and MPI-2
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2021-05-22 07:43:54 -04:00 |
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c0b25853cf
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more cmake tweaks
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2021-05-21 17:12:11 -04:00 |
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9f363f219f
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silence compiler warning
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2021-05-21 16:58:01 -04:00 |
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db55531eed
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simplify
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2021-05-21 16:57:44 -04:00 |
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1c4e011926
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plug memory leak
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2021-05-21 16:57:35 -04:00 |
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48169abbe8
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add doi to short citation message
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2021-05-21 16:57:24 -04:00 |
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a9dfecc27f
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regularize automatic download build for n2p2 library with CMake
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2021-05-21 16:16:01 -04:00 |
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10961b8cb6
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update to upstream
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2021-05-21 16:15:31 -04:00 |
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e01502d349
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Finished build doc pages
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2021-05-21 18:18:46 +02:00 |
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a0ca2e2681
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Updated pair style hdnnp docs
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2021-05-19 00:15:25 +02:00 |
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9cf8f96838
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Fixed bug, changed build docs
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2021-05-17 00:39:06 +02:00 |
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31a55f1f76
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Merge branch 'master' of github.com:lammps/lammps into pair-style-nnp
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2021-05-16 22:54:29 +02:00 |
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e6178892c7
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Merge pull request #2766 from akohlmey/next_patch_release
Step version strings for the next patch release
patch_14May2021
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2021-05-15 01:13:41 -04:00 |
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7d40eb3cac
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fix issue with commands docs not being kept separate from programmer guide
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2021-05-15 00:26:19 -04:00 |
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492d82904f
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add false positives
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2021-05-14 23:51:43 -04:00 |
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59cc481108
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change config entry for post 3.5 sphinx versions and enable permalinks
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2021-05-14 23:51:33 -04:00 |
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9f4cca4981
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correct index entries
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2021-05-14 23:50:51 -04:00 |
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c311574fe6
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add missing fix entry
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2021-05-14 23:50:38 -04:00 |
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20de21f8de
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Merge branch 'master' into next_patch_release
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2021-05-14 23:39:25 -04:00 |
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235e91a337
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Merge pull request #2762 from akohlmey/prepare-clang-format
Prepare LAMMPS to support updating the coding style with clang-format
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2021-05-14 23:23:35 -04:00 |
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1ed75e3db0
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fix buffer overflow in writing triclinic headers with MPI-I/O
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2021-05-14 22:51:56 -04:00 |
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6b80cb0169
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whitespace
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2021-05-14 20:47:08 -04:00 |
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07cb55ef7f
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Merge branch 'master' into prepare-clang-format
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2021-05-14 20:43:51 -04:00 |
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247edbcaa3
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Merge pull request #2722 from lammps/kokkos_double_free
Avoid double free in some Kokkos pair styles destruction
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2021-05-14 20:43:00 -04:00 |
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d24d501a4a
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Merge branch 'master' into prepare-clang-format
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2021-05-14 20:38:54 -04:00 |
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b23556e1a8
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Merge pull request #2765 from masterleinad/fix_snap_kokkos_sycl
Fix compiling the SNAP module with Kokkos and SYCL
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2021-05-14 20:31:53 -04:00 |
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06f0a9207e
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Merge pull request #2769 from lammps/neigh-copy-bug
fix bug with mis-indexing of neighbor build copyflag check
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2021-05-14 19:16:56 -04:00 |
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7fcd449864
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apply clang-format to all headers with some exceptions
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2021-05-14 19:16:07 -04:00 |
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250fbd24a3
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neighbor build check on copyflag mis-indexed
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2021-05-14 16:06:56 -06:00 |
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60e41a90c2
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update new files for clang-format
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2021-05-14 17:37:58 -04:00 |
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7284a70900
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Merge branch 'master' into prepare-clang-format
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2021-05-14 17:25:24 -04:00 |
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de025aec47
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Merge pull request #2761 from rbberger/collected-small-changes
Collected small changes and fixes for the next patch release
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2021-05-14 17:24:36 -04:00 |
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79ebf387fe
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Merge branch 'prepare-clang-format' of github.com:akohlmey/lammps into prepare-clang-format
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2021-05-14 17:22:03 -04:00 |
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9483db9581
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Merge branch 'prepare-clang-format' of github.com:akohlmey/lammps into prepare-clang-format
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2021-05-14 17:21:18 -04:00 |
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7d44da08ad
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Merge branch 'prepare-clang-format' of github.com:akohlmey/lammps into prepare-clang-format
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2021-05-14 15:25:05 -04:00 |
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aa6c6169a8
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Merge branch 'master' into prepare-clang-format
# Conflicts:
# src/KOKKOS/nbin_kokkos.h
# src/KOKKOS/nbin_ssa_kokkos.h
# src/MOLECULE/bond_fene_expand.h
# src/USER-DPD/nbin_ssa.h
# src/USER-DPD/nstencil_half_bin_2d_ssa.h
# src/USER-DPD/nstencil_half_bin_3d_ssa.h
# src/USER-INTEL/nbin_intel.h
# src/USER-MISC/fix_propel_self.cpp
# src/USER-OMP/npair_full_multi_old_omp.h
# src/USER-OMP/npair_half_multi_old_newton_omp.h
# src/USER-OMP/npair_half_size_multi_newtoff_omp.h
# src/USER-OMP/npair_halffull_newtoff_omp.h
# src/USER-OMP/npair_halffull_newton_omp.h
# src/USER-OMP/npair_skip_omp.h
# src/main.cpp
# src/nbin_standard.h
# src/npair_full_multi_old.h
# src/npair_halffull_newtoff.h
# src/npair_halffull_newton.h
# src/npair_skip.h
# src/npair_skip_respa.h
# src/npair_skip_size.h
# src/npair_skip_size_off2on.h
# src/npair_skip_size_off2on_oneside.h
# src/nstencil_full_bin_2d.h
# src/nstencil_full_bin_3d.h
# src/nstencil_full_ghost_bin_2d.h
# src/nstencil_full_ghost_bin_3d.h
# src/nstencil_full_multi_2d.h
# src/nstencil_full_multi_3d.h
# src/nstencil_full_multi_old_2d.h
# src/nstencil_full_multi_old_3d.h
# src/nstencil_half_bin_2d_newtoff.cpp
# src/nstencil_half_bin_3d_newtoff.cpp
# src/nstencil_half_bin_3d_newton_tri.h
# src/nstencil_half_ghost_bin_2d_newtoff.cpp
# src/nstencil_half_ghost_bin_2d_newtoff.h
# src/nstencil_half_ghost_bin_3d_newtoff.cpp
# src/nstencil_half_ghost_bin_3d_newtoff.h
# src/nstencil_half_multi_2d.h
# src/nstencil_half_multi_2d_newtoff.h
# src/nstencil_half_multi_2d_newton_tri.h
# src/nstencil_half_multi_2d_tri.h
# src/nstencil_half_multi_3d_newtoff.h
# src/nstencil_half_multi_3d_newton_tri.h
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2021-05-14 15:24:02 -04:00 |
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117b6e2a80
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Add copymode flag
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2021-05-14 12:43:02 -06:00 |
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a93ec125a4
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Move deep_copy call
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2021-05-14 12:24:21 -06:00 |
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6740959c65
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Merge pull request #2611 from MolSSI-MDI/mdi
Add MolSSI Driver Interface Support
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2021-05-14 13:18:52 -04:00 |
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6f6adc285a
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Fix typo
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2021-05-14 10:25:32 -06:00 |
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5a7e784447
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Add missing copymode to parent classes
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2021-05-14 10:08:05 -06:00 |
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eedd726edb
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Merge branch 'master' of github.com:lammps/lammps into kokkos_double_free
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2021-05-14 09:38:21 -06:00 |
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7b4fdb92df
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Use only copymode in Kokkos pair_styles
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2021-05-14 09:36:13 -06:00 |
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70ce971d4a
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address some warnings from coverity scan
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2021-05-14 08:39:47 -04:00 |
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ad34953a52
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Merge branch 'master' into collected-small-changes
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2021-05-14 08:35:49 -04:00 |
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